1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methylpropoxy)propyl]-2-(3-methylsulfonylpropyl)guanidine

C21H35N3O5S — CID 111871201

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methylpropoxy)propyl]-2-(3-methylsulfonylpropyl)guanidine
SMILESCC(C)COCCCN/C(=N\CCCS(C)(=O)=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H35N3O5S/c1-17(2)16-27-11-4-9-22-21(23-10-5-14-30(3,25)26)24-18-7-8-19-20(15-18)29-13-6-12-28-19/h7-8,15,17H,4-6,9-14,16H2,1-3H3,(H2,22,23,24)
InChIKeyAZCRPYCEDKXWGJ-UHFFFAOYSA-N
MW441.59 g/mol
LogP2.70
Rot. Bonds11

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methylpropoxy)propyl]-2-(3-methylsulfonylpropyl)guanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methylpropoxy)propyl]-2-(3-methylsulfonylpropyl)guanidine (PubChem CID 111871201) has the molecular formula C21H35N3O5S and a molecular weight of 441.59 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methylpropoxy)propyl]-2-(3-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methylpropoxy)propyl]-2-(3-methylsulfonylpropyl)guanidine
PubChem CID111871201
Molecular FormulaC21H35N3O5S
Molecular Weight441.59 g/mol
Exact Mass441.23
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methylpropoxy)propyl]-2-(3-methylsulfonylpropyl)guanidine
SMILESCC(C)COCCCN/C(=N\CCCS(C)(=O)=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H35N3O5S/c1-17(2)16-27-11-4-9-22-21(23-10-5-14-30(3,25)26)24-18-7-8-19-20(15-18)29-13-6-12-28-19/h7-8,15,17H,4-6,9-14,16H2,1-3H3,(H2,22,23,24)
InChIKeyAZCRPYCEDKXWGJ-UHFFFAOYSA-N
XLogP2.70
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111871506
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111871233
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-prop-2-ynylguanidine
CID 136922318
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methylpropoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136922317
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-bis[3-(2-methoxyethoxy)propyl]guanidine
CID 111871955
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylsulfonylethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111875536
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111871490
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-methylbutyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111494794
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-(2-methylpropyl)guanidine
CID 111860608
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methylpropoxy)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111871492
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111871411
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111871416

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methylpropoxy)propyl]-2-(3-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methylpropoxy)propyl]-2-(3-methylsulfonylpropyl)guanidine (CID 111871201) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methylpropoxy)propyl]-2-(3-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methylpropoxy)propyl]-2-(3-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methylpropoxy)propyl]-2-(3-methylsulfonylpropyl)guanidine is CC(C)COCCCN/C(=N\CCCS(C)(=O)=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methylpropoxy)propyl]-2-(3-methylsulfonylpropyl)guanidine?
The InChIKey is AZCRPYCEDKXWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O5S/c1-17(2)16-27-11-4-9-22-21(23-10-5-14-30(3,25)26)24-18-7-8-19-20(15-18)29-13-6-12-28-19/h7-8,15,17H,4-6,9-14,16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methylpropoxy)propyl]-2-(3-methylsulfonylpropyl)guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methylpropoxy)propyl]-2-(3-methylsulfonylpropyl)guanidine has a molecular weight of 441.59 g/mol, XLogP of 2.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methylpropoxy)propyl]-2-(3-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 111871201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).